5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

C13H19N3OS — CID 103074099

IUPAC5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H19N3OS/c1-11(10-18)9-16-13(17)7-12(8-14-16)15-5-3-2-4-6-15/h7-8,18H,1-6,9-10H2
InChIKeyNFVCHKKBWKPIJQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.72
Rot. Bonds4

About 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one

5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (PubChem CID 103074099) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.

Molecular Properties

Compound Name5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
PubChem CID103074099
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
SMILESC=C(CS)Cn1ncc(N2CCCCC2)cc1=O
InChIInChI=1S/C13H19N3OS/c1-11(10-18)9-16-13(17)7-12(8-14-16)15-5-3-2-4-6-15/h7-8,18H,1-6,9-10H2
InChIKeyNFVCHKKBWKPIJQ-UHFFFAOYSA-N
XLogP1.72
TPSA38.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-methyl-2-buten-1-yl)-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29023190
2-[2-(ethylthio)ethyl]-5-(1-piperidinyl)-3(2H)-pyridazinone
CID 29085418
2-(4-methylpent-3-en-1-yl)-5-piperidin-1-ylpyridazin-3(2H)-one
CID 72871001
2-[2-(Aminomethyl)prop-2-enyl]-5-piperidin-1-ylpyridazin-3-one
CID 103073061
5-Pyrrolidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074097
5-(Dimethylamino)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074098
5-(4-Methylpiperazin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074100
5-[Ethyl(methyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074101
5-(4-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074102
5-[Methyl(propyl)amino]-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074103
5-(4-Methoxypiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074105
5-(3-Methylpiperidin-1-yl)-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one
CID 103074106

Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The IUPAC name of 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one (CID 103074099) is 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one.
What is the SMILES notation for 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The canonical SMILES for 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is C=C(CS)Cn1ncc(N2CCCCC2)cc1=O.
What is the InChIKey of 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
The InChIKey is NFVCHKKBWKPIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-11(10-18)9-16-13(17)7-12(8-14-16)15-5-3-2-4-6-15/h7-8,18H,1-6,9-10H2.
What are the key properties of 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one?
5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-yl-2-[2-(sulfanylmethyl)prop-2-enyl]pyridazin-3-one is sourced from PubChem (CID 103074099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).